期刊
STRUCTURAL CHEMISTRY
卷 23, 期 6, 页码 1931-1940出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-012-0003-5
关键词
DFT; DAPTA; Ruthenium-based compounds; Hydrogen-bond; DNA purine bases; Amino acid residues
资金
- National Natural Science Foundation of China [20971056, 21103072]
The hydrolyzed Ru(eta (6) -C6H5(CH2)(2)OH)Cl-2(DAPTA) (DAPTA = 3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane) binding to guanine(G), adenine (A), cytosine(C), cysteine (Cys), and histidine (His) residues were explored using the B3LYP hybrid functional and IEF-PCM solvation models. The computed activation barriers for the reactions of diaqua complex were lower than those of chloroaqua complex except for binding to cytosine. For the chloroaqua complex, the activation free energy was lowest when binding to cytosine (10.5 kcal/mol). Whereas, the substitution reaction of diaqua complex binding to cysteine showed the lowest activation free energy with 10.1 kcal/mol, closely followed by histidine (15.8 kcal/mol), adenine (20.1 kcal/mol), cytosine (20.7 kcal/mol), and guanine (24.4 kcal/mol) by turns. It could be deduced that the completely hydrolyzed Ru(eta (6) -C6H5(CH2)(2)OH)Cl-2(DAPTA) compounds might preferentially bind to amino acids residues in vivo. In addition, to simulate the protein and DNA environment in vivo, a detailed investigation of the activation free energies for the substitution reactions in dependence of the dielectric constant epsilon (4, 24, and 78.39) was systematically performed as well. The calculated results demonstrated that the environmental effect had a little impact on these substitution reactions.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据